4-(3-anilino-1,2,4-triazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid

C25H24F3N7O3 — CID 117077005

IUPAC4-(3-anilino-1,2,4-triazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(Nc2ncn(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)c3)n2)cc1
InChIInChI=1S/C23H23N7O.C2HF3O2/c1-2-4-18(5-3-1)27-23-25-17-30(28-23)21-10-11-24-22(16-21)26-19-6-8-20(9-7-19)29-12-14-31-15-13-29;3-2(4,5)1(6)7/h1-11,16-17H,12-15H2,(H,24,26)(H,27,28);(H,6,7)
InChIKeySSTPLQFQUGCOGJ-UHFFFAOYSA-N
MW527.51 g/mol
LogP4.62
Rot. Bonds6

About 4-(3-anilino-1,2,4-triazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid

4-(3-anilino-1,2,4-triazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117077005) has the molecular formula C25H24F3N7O3 and a molecular weight of 527.51 g/mol. Its IUPAC name is 4-(3-anilino-1,2,4-triazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(3-anilino-1,2,4-triazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117077005
Molecular FormulaC25H24F3N7O3
Molecular Weight527.51 g/mol
Exact Mass527.19
IUPAC Name4-(3-anilino-1,2,4-triazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(Nc2ncn(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)c3)n2)cc1
InChIInChI=1S/C23H23N7O.C2HF3O2/c1-2-4-18(5-3-1)27-23-25-17-30(28-23)21-10-11-24-22(16-21)26-19-6-8-20(9-7-19)29-12-14-31-15-13-29;3-2(4,5)1(6)7/h1-11,16-17H,12-15H2,(H,24,26)(H,27,28);(H,6,7)
InChIKeySSTPLQFQUGCOGJ-UHFFFAOYSA-N
XLogP4.62
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-(3-anilino-1,2,4-triazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-anilino-1,2,4-triazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(3-anilino-1,2,4-triazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 117077005) is 4-(3-anilino-1,2,4-triazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(3-anilino-1,2,4-triazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(3-anilino-1,2,4-triazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(Nc2ncn(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)c3)n2)cc1.
What is the InChIKey of 4-(3-anilino-1,2,4-triazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is SSTPLQFQUGCOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O.C2HF3O2/c1-2-4-18(5-3-1)27-23-25-17-30(28-23)21-10-11-24-22(16-21)26-19-6-8-20(9-7-19)29-12-14-31-15-13-29;3-2(4,5)1(6)7/h1-11,16-17H,12-15H2,(H,24,26)(H,27,28);(H,6,7).
What are the key properties of 4-(3-anilino-1,2,4-triazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
4-(3-anilino-1,2,4-triazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 527.51 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-anilino-1,2,4-triazol-1-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).